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2021 JCP Emerging Investigators Special Collection

The 2021 JCP Emerging Investigators Special Collection is a highly selective collection of JCP papers by emerging investigators encompassing the entire scope of the journal. The papers accepted into the collection are considered for one of two Best Paper by an Emerging Investigator Awards.

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EDITORIALS
2021 JCP Emerging Investigator Special Collection
Michele Ceriotti; Lasse Jensen; David E. Manolopoulos; Todd Martinez; David R. Reichman; Francesco Sciortino; C. David Sherrill; Qiang Shi; Carlos Vega; Lai-Sheng Wang; Emily A. Weiss; Xiaoyang Zhu; Jenny Stein; Tianquan Lian
https://doi.org/10.1063/5.0143234
Atoms, Molecules, and Clusters
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Isomerization of hydrogen cyanide and hydrogen isocyanide in a cluster environment: quantum chemical study
Alon Zamir; Tamar Stein
https://doi.org/10.1063/5.0077000
Theoretical Methods and Algorithms
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Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields
Simon Blaschke; Stella Stopkowicz
https://doi.org/10.1063/5.0076588
COMMUNICATIONS
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Dynamical clustering interrupts motility-induced phase separation in chiral active Brownian particles
Zhan Ma; Ran Ni
https://doi.org/10.1063/5.0077389
Theoretical Methods and Algorithms
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A reciprocal-space formulation of surface hopping
Alex Krotz; Roel Tempelaar
https://doi.org/10.1063/5.0076070
Materials, Surfaces, and Interfaces
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Identifying nonadditive contributions to the hydrophobicity of chemically heterogeneous surfaces via dual-loop active learning
Atharva S. Kelkar; Bradley C. Dallin; Reid C. Van Lehn
https://doi.org/10.1063/5.0072385
Theoretical Methods and Algorithms
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Theory of vibrational polariton chemistry in the collective coupling regime
Arkajit Mandal; Xinyang Li; Pengfei Huo
https://doi.org/10.1063/5.0074106
Polymers and Soft Matter
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Interaction potential for coarse-grained models of bottlebrush polymers
Tianyuan Pan; Sarit Dutta; Charles E. Sing
https://doi.org/10.1063/5.0076507
COMMUNICATIONS
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Negligible rate enhancement from reported cooperative vibrational strong coupling catalysis
Garret D. Wiesehan; Wei Xiong
https://doi.org/10.1063/5.0077549
Atoms, Molecules, and Clusters
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Vacuum ultraviolet photoexcitation and photofragment spectroscopic studies of 14N15N between 109000 and 117500 cm−1
Min Liu; Pan Jiang; Min Cheng; Hong Gao
https://doi.org/10.1063/5.0072604
Materials, Surfaces, and Interfaces
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Mixed halide bulk perovskite triplet sensitizers: Interplay between band alignment, mid-gap traps, and phonons
Alexander S. Bieber; Zachary A. VanOrman; Hayley K. Drozdick; Rachel Weiss; Sarah Wieghold; Lea Nienhaus
https://doi.org/10.1063/5.0077439
Materials, Surfaces, and Interfaces
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Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW
Olugbenga Adeniran; Zhen-Fei Liu
https://doi.org/10.1063/5.0072995
Atoms, Molecules, and Clusters
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Photodissociation dynamics of CF3CHO: C–C bond cleavage
Jyoti S. Campbell; Klaas Nauta; Scott H. Kable; Christopher S. Hansen
https://doi.org/10.1063/5.0073974
Theoretical Methods and Algorithms
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Probing the theoretical and computational limits of dissipative design
Shriram Chennakesavalu; Grant M. Rotskoff
https://doi.org/10.1063/5.0067695
Materials, Surfaces, and Interfaces
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Conditions for electroneutrality breakdown in nanopores
Yoav Green
https://doi.org/10.1063/5.0070178
Materials, Surfaces, and Interfaces
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Untargeted effects in organic exciton–polariton transient spectroscopy: A cautionary tale
Scott Renken; Raj Pandya; Kyriacos Georgiou; Rahul Jayaprakash; Lizhi Gai; Zhen Shen; David G. Lidzey; Akshay Rao; Andrew J. Musser
https://doi.org/10.1063/5.0063173
Theoretical Methods and Algorithms
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Multi-state harmonic models with globally shared bath for nonadiabatic dynamics in the condensed phase
Zhubin Hu; Dominikus Brian; Xiang Sun
https://doi.org/10.1063/5.0064763
Liquids, Glasses, and Crystals
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Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation
Hirad S. Salehi; H. Mert Polat; Frédérick de Meyer; Céline Houriez; Christophe Coquelet; Thijs J. H. Vlugt; Othonas A. Moultos
https://doi.org/10.1063/5.0062408
COMMUNICATIONS
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Modulation of π-stacking modes and photophysical properties of an organic semiconductor through isosteric cocrystallization
Gonzalo Campillo-Alvarado; Michael Bernhardt; Daniel W. Davies; Julio A. N. T. Soares; Toby J. Woods; Ying Diao
https://doi.org/10.1063/5.0059770
Theoretical Methods and Algorithms
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Theory of molecular emission power spectra. II. Angle, frequency, and distance dependence of electromagnetic environment factor of a molecular emitter in plasmonic environments
Ming-Wei Lee; Yi-Ting Chuang; Liang-Yan Hsu
https://doi.org/10.1063/5.0057018

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